[(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate

C52H80O14 — CID 160767008

About [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate

[(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate (PubChem CID 160767008) has the molecular formula C52H80O14 and a molecular weight of 929.20 g/mol. Its IUPAC name is [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate.

Molecular Properties

• Compound Name: [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
• PubChem CID: 160767008
• Molecular Formula: C52H80O14
• Molecular Weight: 929.20 g/mol
• Exact Mass: 928.55
• IUPAC Name: [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate
• SMILES: CC[C@@H](/C=C/C(=O)C(C)C(OC(C)=O)C(C)C)C(C)OC(C)=O.CC[C@@H](/C=C/C(=O)C(C)C(OCOC)C(C)C1OC(=O)/C=C/C=C/C(C)C(C)OC(=O)/C=C/C=C/C1C)C(C)OC(C)=O
• InChI: InChI=1S/C34H50O9.C18H30O5/c1-10-29(27(7)41-28(8)35)19-20-30(36)24(4)34(40-21-39-9)25(5)33-23(3)16-12-14-17-31(37)42-26(6)22(2)15-11-13-18-32(38)43-33;1-8-16(13(5)22-14(6)19)9-10-17(21)12(4)18(11(2)3)23-15(7)20/h11-20,22-27,29,33-34H,10,21H2,1-9H3;9-13,16,18H,8H2,1-7H3/b15-11+,16-12+,17-14+,18-13+,20-19+;10-9+/t22?,23?,24?,25?,26?,27?,29-,33?,34?;12?,13?,16-,18?/m00/s1
• InChIKey: RYURJAAAXRIGGN-YMGUSZQKSA-N
• XLogP: 9.02
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.20
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?

The IUPAC name of [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate (CID 160767008) is [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate.

What is the SMILES notation for [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?

The canonical SMILES for [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate is CC[C@@H](/C=C/C(=O)C(C)C(OC(C)=O)C(C)C)C(C)OC(C)=O.CC[C@@H](/C=C/C(=O)C(C)C(OCOC)C(C)C1OC(=O)/C=C/C=C/C(C)C(C)OC(=O)/C=C/C=C/C1C)C(C)OC(C)=O.

What is the InChIKey of [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?

The InChIKey is RYURJAAAXRIGGN-YMGUSZQKSA-N. The full InChI is InChI=1S/C34H50O9.C18H30O5/c1-10-29(27(7)41-28(8)35)19-20-30(36)24(4)34(40-21-39-9)25(5)33-23(3)16-12-14-17-31(37)42-26(6)22(2)15-11-13-18-32(38)43-33;1-8-16(13(5)22-14(6)19)9-10-17(21)12(4)18(11(2)3)23-15(7)20/h11-20,22-27,29,33-34H,10,21H2,1-9H3;9-13,16,18H,8H2,1-7H3/b15-11+,16-12+,17-14+,18-13+,20-19+;10-9+/t22?,23?,24?,25?,26?,27?,29-,33?,34?;12?,13?,16-,18?/m00/s1.

What are the key properties of [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate?

[(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate has a molecular weight of 929.20 g/mol, XLogP of 9.02, 21 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(E,3S)-8-acetyloxy-3-ethyl-7,9-dimethyl-6-oxodec-4-en-2-yl] acetate;[(E,3S)-3-ethyl-8-(methoxymethoxy)-7-methyl-6-oxo-9-[(4E,6E,12E,14E)-3,10,11-trimethyl-8,16-dioxo-1,9-dioxacyclohexadeca-4,6,12,14-tetraen-2-yl]dec-4-en-2-yl] acetate is sourced from PubChem (CID 160767008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).